2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

C17H31NO9S — CID 74407749

IUPAC2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)C(O)C(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C17H31NO9S/c1-12(2)15(21)25-8-9-26-16(22)14(20)17(4,5)11-27-28(23,24)10-6-7-18-13(3)19/h12,14,20H,6-11H2,1-5H3,(H,18,19)
InChIKeyLUDWHXUKAFAOMJ-UHFFFAOYSA-N
MW425.50 g/mol
LogP-0.01
Rot. Bonds13

About 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 74407749) has the molecular formula C17H31NO9S and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID74407749
Molecular FormulaC17H31NO9S
Molecular Weight425.50 g/mol
Exact Mass425.17
IUPAC Name2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)C(O)C(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C17H31NO9S/c1-12(2)15(21)25-8-9-26-16(22)14(20)17(4,5)11-27-28(23,24)10-6-7-18-13(3)19/h12,14,20H,6-11H2,1-5H3,(H,18,19)
InChIKeyLUDWHXUKAFAOMJ-UHFFFAOYSA-N
XLogP-0.01
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 74407749) is 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)C(O)C(=O)OCCOC(=O)C(C)C.
What is the InChIKey of 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is LUDWHXUKAFAOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO9S/c1-12(2)15(21)25-8-9-26-16(22)14(20)17(4,5)11-27-28(23,24)10-6-7-18-13(3)19/h12,14,20H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 425.50 g/mol, XLogP of -0.01, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 74407749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).